[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone

C15H23N3O — CID 133136869

IUPAC[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)N1CC[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H23N3O/c1-11(2)17-7-5-12-8-18(10-13(12)9-17)15(19)14-4-3-6-16-14/h3-4,6,11-13,16H,5,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyARHFTMXJWZMWDY-OLZOCXBDSA-N
MW261.37 g/mol
LogP1.82
Rot. Bonds2

About [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone

[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 133136869) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID133136869
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)N1CC[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H23N3O/c1-11(2)17-7-5-12-8-18(10-13(12)9-17)15(19)14-4-3-6-16-14/h3-4,6,11-13,16H,5,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyARHFTMXJWZMWDY-OLZOCXBDSA-N
XLogP1.82
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone (CID 133136869) is [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone is CC(C)N1CC[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1.
What is the InChIKey of [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is ARHFTMXJWZMWDY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11(2)17-7-5-12-8-18(10-13(12)9-17)15(19)14-4-3-6-16-14/h3-4,6,11-13,16H,5,7-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone?
[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 261.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 133136869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).